Theoretical Chemistry Accounts

, Volume 128, Issue 4–6, pp 563–567 | Cite as

An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene

Regular Article

Abstract

We have investigated the hydrogen-bonded complexes formed by hydroxycarbene in trans configuration at MP2 and CCSD computational levels. In addition, these complexes have been used as starting point in the potential tautomerization of hydroxycarbene to produce formaldehyde. The presence of molecules that can be involved in the tautomerization significantly reduces its barrier. The electron density of the different structures obtained has been analyzed with the Atoms in Molecules methodology.

Keywords

Carbenes tautomerization MP2 CCSD 

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Instituto de Química Médica (C.S.I.C.)MadridSpain

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